5,10-di(carbazol-9-yl)-2-naphthalen-1-ylphenanthro[9,10-d][1,3]oxazole

C49H29N3O — CID 59188552

IUPAC5,10-di(carbazol-9-yl)-2-naphthalen-1-ylphenanthro[9,10-d][1,3]oxazole
SMILESc1ccc2c(-c3nc4c5cc(-n6c7ccccc7c7ccccc76)ccc5c5ccc(-n6c7ccccc7c7ccccc76)cc5c4o3)cccc2c1
InChIInChI=1S/C49H29N3O/c1-2-14-33-30(12-1)13-11-19-40(33)49-50-47-41-28-31(51-43-20-7-3-15-36(43)37-16-4-8-21-44(37)51)24-26-34(41)35-27-25-32(29-42(35)48(47)53-49)52-45-22-9-5-17-38(45)39-18-6-10-23-46(39)52/h1-29H
InChIKeySMMGKRVQSLHOPF-UHFFFAOYSA-N
MW675.79 g/mol
LogP13.15
Rot. Bonds3

About 5,10-di(carbazol-9-yl)-2-naphthalen-1-ylphenanthro[9,10-d][1,3]oxazole

5,10-di(carbazol-9-yl)-2-naphthalen-1-ylphenanthro[9,10-d][1,3]oxazole (PubChem CID 59188552) has the molecular formula C49H29N3O and a molecular weight of 675.79 g/mol. Its IUPAC name is 5,10-di(carbazol-9-yl)-2-naphthalen-1-ylphenanthro[9,10-d][1,3]oxazole.

Molecular Properties

Compound Name5,10-di(carbazol-9-yl)-2-naphthalen-1-ylphenanthro[9,10-d][1,3]oxazole
PubChem CID59188552
Molecular FormulaC49H29N3O
Molecular Weight675.79 g/mol
Exact Mass675.23
IUPAC Name5,10-di(carbazol-9-yl)-2-naphthalen-1-ylphenanthro[9,10-d][1,3]oxazole
SMILESc1ccc2c(-c3nc4c5cc(-n6c7ccccc7c7ccccc76)ccc5c5ccc(-n6c7ccccc7c7ccccc76)cc5c4o3)cccc2c1
InChIInChI=1S/C49H29N3O/c1-2-14-33-30(12-1)13-11-19-40(33)49-50-47-41-28-31(51-43-20-7-3-15-36(43)37-16-4-8-21-44(37)51)24-26-34(41)35-27-25-32(29-42(35)48(47)53-49)52-45-22-9-5-17-38(45)39-18-6-10-23-46(39)52/h1-29H
InChIKeySMMGKRVQSLHOPF-UHFFFAOYSA-N
XLogP13.15
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.79
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-(6-carbazol-9-yl-9-naphthalen-1-yl-10-phenanthren-9-ylanthracen-2-yl)carbazole
CID 59220010
8-benzo[b]carbazol-5-yl-2,4-dinaphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 134393744
9-[6,10-di(carbazol-9-yl)triphenylen-2-yl]carbazole
CID 122548627
5,10-bis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-naphthalen-1-yl-3-phenylphenanthro[9,10-d]imidazole;7,10-bis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenanthro[9,10-b]pyrazine;5,10-di(carbazol-9-yl)-2-naphthalen-1-ylphenanthro[9,10-d][1,3]oxazole;5,10-di(carbazol-9-yl)-2-naphthalen-1-yl-3-phenylphenanthro[9,10-d]imidazole;2-naphthalen-1-yl-5-N,10-N,3-triphenyl-5-N,10-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthro[9,10-d]imidazole-5,10-diamine;6-N,9-N,2-trinaphthalen-1-yl-6-N,9-N,3-triphenylphenanthro[9,10-d]imidazole-6,9-diamine
CID 158481598
5-carbazol-9-yl-2-(10-naphthalen-1-ylanthracen-9-yl)-1,3-benzoxazole
CID 148660964
5,11-di(triphenylen-2-yl)indolo[3,2-b]carbazole
CID 166009559
9-(16-carbazol-9-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)carbazole
CID 59147402
9-[6-carbazol-9-yl-9-(4-naphthalen-1-ylphenyl)-10-phenylanthracen-2-yl]carbazole
CID 59219883
2-bromo-9-(4-naphthalen-1-ylphenyl)carbazole
CID 130250089
2-(3-carbazol-9-ylphenyl)-9-(4-naphthalen-1-ylphenyl)carbazole
CID 144560197
2-naphthalen-1-yl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-1,3,4-oxadiazole
CID 59445216
2-carbazol-9-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole
CID 121274428

Frequently Asked Questions

What is the IUPAC name of 5,10-di(carbazol-9-yl)-2-naphthalen-1-ylphenanthro[9,10-d][1,3]oxazole?
The IUPAC name of 5,10-di(carbazol-9-yl)-2-naphthalen-1-ylphenanthro[9,10-d][1,3]oxazole (CID 59188552) is 5,10-di(carbazol-9-yl)-2-naphthalen-1-ylphenanthro[9,10-d][1,3]oxazole.
What is the SMILES notation for 5,10-di(carbazol-9-yl)-2-naphthalen-1-ylphenanthro[9,10-d][1,3]oxazole?
The canonical SMILES for 5,10-di(carbazol-9-yl)-2-naphthalen-1-ylphenanthro[9,10-d][1,3]oxazole is c1ccc2c(-c3nc4c5cc(-n6c7ccccc7c7ccccc76)ccc5c5ccc(-n6c7ccccc7c7ccccc76)cc5c4o3)cccc2c1.
What is the InChIKey of 5,10-di(carbazol-9-yl)-2-naphthalen-1-ylphenanthro[9,10-d][1,3]oxazole?
The InChIKey is SMMGKRVQSLHOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O/c1-2-14-33-30(12-1)13-11-19-40(33)49-50-47-41-28-31(51-43-20-7-3-15-36(43)37-16-4-8-21-44(37)51)24-26-34(41)35-27-25-32(29-42(35)48(47)53-49)52-45-22-9-5-17-38(45)39-18-6-10-23-46(39)52/h1-29H.
What are the key properties of 5,10-di(carbazol-9-yl)-2-naphthalen-1-ylphenanthro[9,10-d][1,3]oxazole?
5,10-di(carbazol-9-yl)-2-naphthalen-1-ylphenanthro[9,10-d][1,3]oxazole has a molecular weight of 675.79 g/mol, XLogP of 13.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-di(carbazol-9-yl)-2-naphthalen-1-ylphenanthro[9,10-d][1,3]oxazole is sourced from PubChem (CID 59188552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).